3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide

C28H33F3N4O4S — CID 145315111

IUPAC3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(C4CC4)n(CC4CCC(C(F)(F)F)CC4)nc3c2)cc1
InChIInChI=1S/C28H33F3N4O4S/c1-2-40(38,39)22-11-7-18(8-12-22)24(16-36)33-27(37)20-13-23-25(32-14-20)26(19-5-6-19)35(34-23)15-17-3-9-21(10-4-17)28(29,30)31/h7-8,11-14,17,19,21,24,36H,2-6,9-10,15-16H2,1H3,(H,33,37)/t17?,21?,24-/m0/s1
InChIKeyWAOQNSAPPOMLSO-PZYUZEHPSA-N
MW578.66 g/mol
LogP4.93
Rot. Bonds9

About 3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide

3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 145315111) has the molecular formula C28H33F3N4O4S and a molecular weight of 578.66 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID145315111
Molecular FormulaC28H33F3N4O4S
Molecular Weight578.66 g/mol
Exact Mass578.22
IUPAC Name3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(C4CC4)n(CC4CCC(C(F)(F)F)CC4)nc3c2)cc1
InChIInChI=1S/C28H33F3N4O4S/c1-2-40(38,39)22-11-7-18(8-12-22)24(16-36)33-27(37)20-13-23-25(32-14-20)26(19-5-6-19)35(34-23)15-17-3-9-21(10-4-17)28(29,30)31/h7-8,11-14,17,19,21,24,36H,2-6,9-10,15-16H2,1H3,(H,33,37)/t17?,21?,24-/m0/s1
InChIKeyWAOQNSAPPOMLSO-PZYUZEHPSA-N
XLogP4.93
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide (CID 145315111) is 3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(C4CC4)n(CC4CCC(C(F)(F)F)CC4)nc3c2)cc1.
What is the InChIKey of 3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is WAOQNSAPPOMLSO-PZYUZEHPSA-N. The full InChI is InChI=1S/C28H33F3N4O4S/c1-2-40(38,39)22-11-7-18(8-12-22)24(16-36)33-27(37)20-13-23-25(32-14-20)26(19-5-6-19)35(34-23)15-17-3-9-21(10-4-17)28(29,30)31/h7-8,11-14,17,19,21,24,36H,2-6,9-10,15-16H2,1H3,(H,33,37)/t17?,21?,24-/m0/s1.
What are the key properties of 3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide?
3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 578.66 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 145315111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).